tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C25H39N3O5 — CID 18032606

IUPACtert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC(C)CCC)N(CC)C(=O)C(CO)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H39N3O5/c1-8-12-17(4)26-22(30)21(19-14-11-13-18(9-2)15-19)28(10-3)23(31)20(16-29)27-24(32)33-25(5,6)7/h9,11,13-15,17,20-21,29H,2,8,10,12,16H2,1,3-7H3,(H,26,30)(H,27,32)
InChIKeyVIINQBQZWWXCIM-UHFFFAOYSA-N
MW461.60 g/mol
LogP3.41
Rot. Bonds11

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18032606) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18032606
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC(C)CCC)N(CC)C(=O)C(CO)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H39N3O5/c1-8-12-17(4)26-22(30)21(19-14-11-13-18(9-2)15-19)28(10-3)23(31)20(16-29)27-24(32)33-25(5,6)7/h9,11,13-15,17,20-21,29H,2,8,10,12,16H2,1,3-7H3,(H,26,30)(H,27,32)
InChIKeyVIINQBQZWWXCIM-UHFFFAOYSA-N
XLogP3.41
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032607
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056831
tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047141
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213753
tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058541
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043721
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032614
tert-butyl N-[1-[ethyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043916
tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010376
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055405
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022916
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18032606) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC(C)CCC)N(CC)C(=O)C(CO)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is VIINQBQZWWXCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-8-12-17(4)26-22(30)21(19-14-11-13-18(9-2)15-19)28(10-3)23(31)20(16-29)27-24(32)33-25(5,6)7/h9,11,13-15,17,20-21,29H,2,8,10,12,16H2,1,3-7H3,(H,26,30)(H,27,32).
What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 461.60 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).